[5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate

C30H22BrN3O4 — CID 19364914

IUPAC[5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cncc(COc2cc3c(=O)c(Cc4cccnc4)cn4c5cc(Br)ccc5c(c2)c34)c1
InChIInChI=1S/C30H22BrN3O4/c1-18(35)37-16-20-7-21(14-33-13-20)17-38-24-10-26-25-5-4-23(31)9-28(25)34-15-22(8-19-3-2-6-32-12-19)30(36)27(11-24)29(26)34/h2-7,9-15H,8,16-17H2,1H3
InChIKeyIAGMXECGRYCGBD-UHFFFAOYSA-N
MW568.43 g/mol
LogP5.83
Rot. Bonds7

About [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate

[5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate (PubChem CID 19364914) has the molecular formula C30H22BrN3O4 and a molecular weight of 568.43 g/mol. Its IUPAC name is [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate
PubChem CID19364914
Molecular FormulaC30H22BrN3O4
Molecular Weight568.43 g/mol
Exact Mass567.08
IUPAC Name[5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cncc(COc2cc3c(=O)c(Cc4cccnc4)cn4c5cc(Br)ccc5c(c2)c34)c1
InChIInChI=1S/C30H22BrN3O4/c1-18(35)37-16-20-7-21(14-33-13-20)17-38-24-10-26-25-5-4-23(31)9-28(25)34-15-22(8-19-3-2-6-32-12-19)30(36)27(11-24)29(26)34/h2-7,9-15H,8,16-17H2,1H3
InChIKeyIAGMXECGRYCGBD-UHFFFAOYSA-N
XLogP5.83
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate (CID 19364914) is [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1cncc(COc2cc3c(=O)c(Cc4cccnc4)cn4c5cc(Br)ccc5c(c2)c34)c1.
What is the InChIKey of [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate?
The InChIKey is IAGMXECGRYCGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrN3O4/c1-18(35)37-16-20-7-21(14-33-13-20)17-38-24-10-26-25-5-4-23(31)9-28(25)34-15-22(8-19-3-2-6-32-12-19)30(36)27(11-24)29(26)34/h2-7,9-15H,8,16-17H2,1H3.
What are the key properties of [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate?
[5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate has a molecular weight of 568.43 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[13-bromo-4-oxo-3-(pyridin-3-ylmethyl)-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10(15),11,13-heptaen-7-yl]oxymethyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 19364914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).